(3R)-3-[4-[[2-[4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid

C32H31N5O7 — CID 70131307

About (3R)-3-[4-[[2-[4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid

(3R)-3-[4-[[2-[4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid (PubChem CID 70131307) has the molecular formula C32H31N5O7 and a molecular weight of 597.63 g/mol. Its IUPAC name is (3R)-3-[4-[[2-[4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[4-[[2-[4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
• PubChem CID: 70131307
• Molecular Formula: C32H31N5O7
• Molecular Weight: 597.63 g/mol
• Exact Mass: 597.22
• IUPAC Name: (3R)-3-[4-[[2-[4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
• SMILES: COc1cc(CC(=O)Nc2ccc([C@@H](CC(=O)O)NC(=O)c3cc(C)on3)cc2)ccc1NC(=O)C1CNc2ccccc21
• InChI: InChI=1S/C32H31N5O7/c1-18-13-27(37-44-18)32(42)36-26(16-30(39)40)20-8-10-21(11-9-20)34-29(38)15-19-7-12-25(28(14-19)43-2)35-31(41)23-17-33-24-6-4-3-5-22(23)24/h3-14,23,26,33H,15-17H2,1-2H3,(H,34,38)(H,35,41)(H,36,42)(H,39,40)/t23?,26-/m1/s1
• InChIKey: OOHLLLQZMLGPFW-ANWICMFUSA-N
• XLogP: 4.27
• TPSA: 171.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.63
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[[2-[4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid?

The IUPAC name of (3R)-3-[4-[[2-[4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid (CID 70131307) is (3R)-3-[4-[[2-[4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid.

What is the SMILES notation for (3R)-3-[4-[[2-[4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid?

The canonical SMILES for (3R)-3-[4-[[2-[4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid is COc1cc(CC(=O)Nc2ccc([C@@H](CC(=O)O)NC(=O)c3cc(C)on3)cc2)ccc1NC(=O)C1CNc2ccccc21.

What is the InChIKey of (3R)-3-[4-[[2-[4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid?

The InChIKey is OOHLLLQZMLGPFW-ANWICMFUSA-N. The full InChI is InChI=1S/C32H31N5O7/c1-18-13-27(37-44-18)32(42)36-26(16-30(39)40)20-8-10-21(11-9-20)34-29(38)15-19-7-12-25(28(14-19)43-2)35-31(41)23-17-33-24-6-4-3-5-22(23)24/h3-14,23,26,33H,15-17H2,1-2H3,(H,34,38)(H,35,41)(H,36,42)(H,39,40)/t23?,26-/m1/s1.

What are the key properties of (3R)-3-[4-[[2-[4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid?

(3R)-3-[4-[[2-[4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid has a molecular weight of 597.63 g/mol, XLogP of 4.27, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[[2-[4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 70131307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).